N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide

C19H12ClN5O3 — CID 134159674

IUPACN-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClN5O3/c20-13-3-10-17-18(11-13)23-24(22-17)15-8-4-14(5-9-15)21-19(26)12-1-6-16(7-2-12)25(27)28/h1-11H,(H,21,26)
InChIKeyYHCKZSUZNJNIPC-UHFFFAOYSA-N
MW393.79 g/mol
LogP4.23
Rot. Bonds4

About N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide

N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 134159674) has the molecular formula C19H12ClN5O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
PubChem CID134159674
Molecular FormulaC19H12ClN5O3
Molecular Weight393.79 g/mol
Exact Mass393.06
IUPAC NameN-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClN5O3/c20-13-3-10-17-18(11-13)23-24(22-17)15-8-4-14(5-9-15)21-19(26)12-1-6-16(7-2-12)25(27)28/h1-11H,(H,21,26)
InChIKeyYHCKZSUZNJNIPC-UHFFFAOYSA-N
XLogP4.23
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104
4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17011174
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 740259
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
4-tert-butyl-N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 3117315

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide (CID 134159674) is N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide is O=C(Nc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide?
The InChIKey is YHCKZSUZNJNIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3/c20-13-3-10-17-18(11-13)23-24(22-17)15-8-4-14(5-9-15)21-19(26)12-1-6-16(7-2-12)25(27)28/h1-11H,(H,21,26).
What are the key properties of N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide?
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 393.79 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 134159674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).